[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone

C14H23NO3 — CID 154564170

IUPAC[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C14H23NO3/c16-7-11-4-10-5-15(6-12(10)13(11)8-17)14(18)9-2-1-3-9/h9-13,16-17H,1-8H2/t10-,11+,12+,13-/m0/s1
InChIKeyZGOGTFRFCNHOEM-LOWDOPEQSA-N
MW253.34 g/mol
LogP0.48
Rot. Bonds3

About [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone

[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone (PubChem CID 154564170) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone
PubChem CID154564170
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C14H23NO3/c16-7-11-4-10-5-15(6-12(10)13(11)8-17)14(18)9-2-1-3-9/h9-13,16-17H,1-8H2/t10-,11+,12+,13-/m0/s1
InChIKeyZGOGTFRFCNHOEM-LOWDOPEQSA-N
XLogP0.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopentylmethanone
CID 124617878
[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopentylmethanone
CID 124741239
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-cyclohexylmethanone
CID 69121814
cyclohexyl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185224
cyclopentyl-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 121185694
[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 129499446
8-(hydroxymethyl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 69144156
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(3-amino-4-ethylpiperidin-1-yl)-cyclopentylmethanone
CID 165439908
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 75432919
cyclopropyl-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 43589536
azetidin-3-yl-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 121202562

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone?
The IUPAC name of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone (CID 154564170) is [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone?
The canonical SMILES for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1.
What is the InChIKey of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone?
The InChIKey is ZGOGTFRFCNHOEM-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H23NO3/c16-7-11-4-10-5-15(6-12(10)13(11)8-17)14(18)9-2-1-3-9/h9-13,16-17H,1-8H2/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone?
[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone has a molecular weight of 253.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 154564170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).